N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide

C38H50N6O5 — CID 154813242

IUPACN-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NCc3ccccc3O)[C@H]1C(=O)N1CCC(CC1)N1CCC[C@H]1C2=O)NCc1ccccc1
InChIInChI=1S/C38H50N6O5/c45-33-11-5-4-9-28(33)24-39-31-15-20-44-35(47)22-29-25-42(17-12-27(29)21-34(46)40-23-26-7-2-1-3-8-26)37(48)32-10-6-16-43(32)30-13-18-41(19-14-30)38(49)36(31)44/h1-5,7-9,11,27,29-32,36,39,45H,6,10,12-25H2,(H,40,46)/t27-,29-,31+,32-,36-/m0/s1
InChIKeyYOJCQFHXBDEHBF-PCPZQQEMSA-N
MW670.86 g/mol
LogP2.48
Rot. Bonds7

About N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide

N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide (PubChem CID 154813242) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
PubChem CID154813242
Molecular FormulaC38H50N6O5
Molecular Weight670.86 g/mol
Exact Mass670.38
IUPAC NameN-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NCc3ccccc3O)[C@H]1C(=O)N1CCC(CC1)N1CCC[C@H]1C2=O)NCc1ccccc1
InChIInChI=1S/C38H50N6O5/c45-33-11-5-4-9-28(33)24-39-31-15-20-44-35(47)22-29-25-42(17-12-27(29)21-34(46)40-23-26-7-2-1-3-8-26)37(48)32-10-6-16-43(32)30-13-18-41(19-14-30)38(49)36(31)44/h1-5,7-9,11,27,29-32,36,39,45H,6,10,12-25H2,(H,40,46)/t27-,29-,31+,32-,36-/m0/s1
InChIKeyYOJCQFHXBDEHBF-PCPZQQEMSA-N
XLogP2.48
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.86
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116467
N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116466
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
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CID 105364937
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide?
The IUPAC name of N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide (CID 154813242) is N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NCc3ccccc3O)[C@H]1C(=O)N1CCC(CC1)N1CCC[C@H]1C2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide?
The InChIKey is YOJCQFHXBDEHBF-PCPZQQEMSA-N. The full InChI is InChI=1S/C38H50N6O5/c45-33-11-5-4-9-28(33)24-39-31-15-20-44-35(47)22-29-25-42(17-12-27(29)21-34(46)40-23-26-7-2-1-3-8-26)37(48)32-10-6-16-43(32)30-13-18-41(19-14-30)38(49)36(31)44/h1-5,7-9,11,27,29-32,36,39,45H,6,10,12-25H2,(H,40,46)/t27-,29-,31+,32-,36-/m0/s1.
What are the key properties of N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide?
N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide has a molecular weight of 670.86 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide is sourced from PubChem (CID 154813242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).